(12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate
| Internal ID | 5b89696a-5eb7-4a2b-85a3-cfef45016cee |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)C#N)C(=O)C(=C(C2=O)OC)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)C#N)C(=O)C(=C(C2=O)OC)C |
| InChI | InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3 |
| InChI Key | QOGBZZDZYZICFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H33N3O8 |
| Molecular Weight | 575.60 g/mol |
| Exact Mass | 575.22676502 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9a4c4e80-83c3-11ee-8228-697b692fa7f9.jpg "2D Structure of (12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9437 | 94.37% |
| Caco-2 | - | 0.7072 | 70.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | - | 0.7037 | 70.37% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein substrate | + | 0.6930 | 69.30% |
| CYP3A4 substrate | + | 0.6406 | 64.06% |
| CYP2C9 substrate | + | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.7916 | 79.16% |
| CYP3A4 inhibition | - | 0.7863 | 78.63% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.8238 | 82.38% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | - | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.6382 | 63.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5164 | 51.64% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4457 | 44.57% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7138 | 71.38% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6706 | 67.06% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6749 | 67.49% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.8404 | 84.04% |
| Aromatase binding | + | 0.6690 | 66.90% |
| PPAR gamma | + | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.7456 | 74.56% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8354 | 83.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.32% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.70% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.79% | 96.43% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.97% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.41% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.24% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.74% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72764126 |
| LOTUS | LTS0173413 |
| wikiData | Q105224872 |